Information card for entry 1503538

Structure parameters

• Formula: C10 H11 Br O2
• Calculated formula: C10 H11 Br O2
• SMILES: Br/C=C/1C(=O)O[C@@H]2C[C@H]1C=CCC2
• Title of publication: Halocarbocyclization Entry into the Oxabicyclo[4.3.1]decyl Exomethylene-δ-Lactone Cores of Linearifolin and Zaluzanin A: Exploiting Combinatorial Catalysis.
• Authors of publication: Ginotra, Sandeep K.; Friest, Jacob A.; Berkowitz, David B.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 968 - 971
• a: 6.3 ± 0.003 Å
• b: 8.992 ± 0.004 Å
• c: 8.35 ± 0.003 Å
• α: 90°
• β: 94.468 ± 0.007°
• γ: 90°
• Cell volume: 471.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No